4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid

C14H18N2O4S — CID 108911625

IUPAC4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid
SMILESO=C(N/C=C/C1CCCC1)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c17-14(15-10-9-11-3-1-2-4-11)16-12-5-7-13(8-6-12)21(18,19)20/h5-11H,1-4H2,(H2,15,16,17)(H,18,19,20)/b10-9+
InChIKeyJZWMTIXPIOKHFK-MDZDMXLPSA-N
MW310.38 g/mol
LogP2.76
Rot. Bonds4

About 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid

4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid (PubChem CID 108911625) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid
PubChem CID108911625
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid
SMILESO=C(N/C=C/C1CCCC1)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c17-14(15-10-9-11-3-1-2-4-11)16-12-5-7-13(8-6-12)21(18,19)20/h5-11H,1-4H2,(H2,15,16,17)(H,18,19,20)/b10-9+
InChIKeyJZWMTIXPIOKHFK-MDZDMXLPSA-N
XLogP2.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-[(E)-2-cyclopentylethenyl]urea
CID 108911622
1-[(E)-2-cyclohexylethenyl]-3-(4-methylphenyl)urea
CID 108911993
4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzamide
CID 108911862
1-[(E)-2-cyclohexylethenyl]-3-(4-methoxyphenyl)urea
CID 108912023
[4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate
CID 108912202
1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea
CID 108915764
4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid
CID 108910506
1-[(E)-2-cyclohexylethenyl]-3-(3,5-dichlorophenyl)urea
CID 108912245
1-[(E)-2-cyclopropylethenyl]-3-(3,4-dichlorophenyl)urea
CID 108915680
1-[(E)-2-cyclohexylethenyl]-3-(1H-indazol-6-yl)urea
CID 108912229
1-[(E)-2-cyclopropylethenyl]-3-naphthalen-2-ylurea
CID 108915883
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid (CID 108911625) is 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid is O=C(N/C=C/C1CCCC1)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid?
The InChIKey is JZWMTIXPIOKHFK-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(15-10-9-11-3-1-2-4-11)16-12-5-7-13(8-6-12)21(18,19)20/h5-11H,1-4H2,(H2,15,16,17)(H,18,19,20)/b10-9+.
What are the key properties of 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid?
4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid has a molecular weight of 310.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108911625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).